(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

C60H66B2F4N6O2S2 — CID 139250081

IUPAC(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2c3/c(=C(\C#N)c4nc5ccc(C(C)(C)C)cc5s4)n(B(F)F)c(-c4ccc(OCCCCCCCC)cc4)c3/c(=C(\C#N)c3nc4ccc(C(C)(C)C)cc4s3)n2B(F)F)cc1
InChIInChI=1S/C60H66B2F4N6O2S2/c1-9-11-13-15-17-19-33-73-43-27-21-39(22-28-43)53-51-52(56(71(53)61(63)64)46(38-68)58-70-48-32-26-42(60(6,7)8)36-50(48)76-58)54(40-23-29-44(30-24-40)74-34-20-18-16-14-12-10-2)72(62(65)66)55(51)45(37-67)57-69-47-31-25-41(59(3,4)5)35-49(47)75-57/h21-32,35-36H,9-20,33-34H2,1-8H3/b55-45-,56-46-
InChIKeyLCUQPPTXFUJTMU-WEKROIFJSA-N
MW1064.98 g/mol
LogP16.06
Rot. Bonds22

About (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (PubChem CID 139250081) has the molecular formula C60H66B2F4N6O2S2 and a molecular weight of 1064.98 g/mol. Its IUPAC name is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
PubChem CID139250081
Molecular FormulaC60H66B2F4N6O2S2
Molecular Weight1064.98 g/mol
Exact Mass1064.48
IUPAC Name(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2c3/c(=C(\C#N)c4nc5ccc(C(C)(C)C)cc5s4)n(B(F)F)c(-c4ccc(OCCCCCCCC)cc4)c3/c(=C(\C#N)c3nc4ccc(C(C)(C)C)cc4s3)n2B(F)F)cc1
InChIInChI=1S/C60H66B2F4N6O2S2/c1-9-11-13-15-17-19-33-73-43-27-21-39(22-28-43)53-51-52(56(71(53)61(63)64)46(38-68)58-70-48-32-26-42(60(6,7)8)36-50(48)76-58)54(40-23-29-44(30-24-40)74-34-20-18-16-14-12-10-2)72(62(65)66)55(51)45(37-67)57-69-47-31-25-41(59(3,4)5)35-49(47)75-57/h21-32,35-36H,9-20,33-34H2,1-8H3/b55-45-,56-46-
InChIKeyLCUQPPTXFUJTMU-WEKROIFJSA-N
XLogP16.06
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.98
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (CID 139250081) is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is CCCCCCCCOc1ccc(-c2c3/c(=C(\C#N)c4nc5ccc(C(C)(C)C)cc5s4)n(B(F)F)c(-c4ccc(OCCCCCCCC)cc4)c3/c(=C(\C#N)c3nc4ccc(C(C)(C)C)cc4s3)n2B(F)F)cc1.
What is the InChIKey of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The InChIKey is LCUQPPTXFUJTMU-WEKROIFJSA-N. The full InChI is InChI=1S/C60H66B2F4N6O2S2/c1-9-11-13-15-17-19-33-73-43-27-21-39(22-28-43)53-51-52(56(71(53)61(63)64)46(38-68)58-70-48-32-26-42(60(6,7)8)36-50(48)76-58)54(40-23-29-44(30-24-40)74-34-20-18-16-14-12-10-2)72(62(65)66)55(51)45(37-67)57-69-47-31-25-41(59(3,4)5)35-49(47)75-57/h21-32,35-36H,9-20,33-34H2,1-8H3/b55-45-,56-46-.
What are the key properties of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile has a molecular weight of 1064.98 g/mol, XLogP of 16.06, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(difluoroboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is sourced from PubChem (CID 139250081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).